NP-MRD: Showing NP-Card for Garhwalin (NP0056921)

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Record Information

Version

2.0

Created at

2022-04-28 02:31:18 UTC

Updated at

2022-04-28 02:31:18 UTC

NP-MRD ID

NP0056921

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Garhwalin

Description

Garhwalin belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, garhwalin is considered to be a flavonoid lipid molecule. Garhwalin is found in Aloe vera , Arabidopsis thaliana, Bupleurum scorzonerifolium , Erycibe expansa , Erythroxylum ulei, Euonymus pendulus , Acca sellowiana and Sarcolobus globosus. Garhwalin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512352D          

 25 29  0  0  0  0            999 V2000
    3.3523    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    7.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4797    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    5.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 16  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
M  END

     RDKit          3D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -3.5435    3.2792   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183    2.3275   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    1.0195    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616    0.5488    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593   -0.7854    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2181   -1.4803    1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270   -2.7173    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642   -2.8497    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -1.6163    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -1.1395    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -1.9687    0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -1.6323    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.3332    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    0.0302   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    1.1969    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    1.5501    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    0.7194   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911   -0.4415   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -0.7901   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -1.1076   -1.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -0.4966   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.8071   -1.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421    0.5763   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    1.7525   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    0.1733    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914    3.0849   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825    3.3694    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    4.2638   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163    1.1897    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6189   -3.5219    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   -3.7276    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -2.3520    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    1.8909    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    2.4733    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.7216   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399   -0.4833   -2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8609   -1.0879   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 25  2  0
 25 23  1  0
 23 24  2  0
 23 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 22  1  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
  4  3  1  0
 19 14  1  0
 10 25  1  0
  5  9  1  0
 18 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 12 32  1  0
  8 31  1  0
  7 30  1  0
  4 29  1  0
 15 33  1  0
 16 34  1  0
 21 36  1  0
 21 37  1  0
 19 35  1  0
M  END


  Mrv1533004171512352D          

 25 29  0  0  0  0            999 V2000
    3.3523    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    7.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4797    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    5.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 16  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056921

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(=O)C(=COC2=C2C=COC2=C1)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O6/c1-21-16-7-14-11(4-5-22-14)19-17(16)18(20)12(8-23-19)10-2-3-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3

> <INCHI_KEY>
HEOAJOAZVYRLMA-UHFFFAOYSA-N

> <FORMULA>
C19H12O6

> <MOLECULAR_WEIGHT>
336.299

> <EXACT_MASS>
336.063388106

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.786398072084836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-5-methoxy-4H-furo[2,3-h]chromen-4-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.962253957333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.810189043746278

> <JCHEM_POLAR_SURFACE_AREA>
67.13000000000001

> <JCHEM_REFRACTIVITY>
86.81140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
garhwalin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.258  12.853   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.591  13.623   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.925  12.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.259  13.623   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.592  12.853   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.057  13.329   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.962  12.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.057  10.837   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.258  11.313   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.126   6.217   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.220   7.463   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.126   8.709   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    3   10                                                  
CONECT   17   13   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   17                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₂O₆

Average Mass

336.2990 Da

Monoisotopic Mass

336.06339 Da

IUPAC Name

3-(2H-1,3-benzodioxol-5-yl)-5-methoxy-4H-furo[2,3-h]chromen-4-one

Traditional Name

garhwalin

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C(=COC2=C2C=COC2=C1)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C19H12O6/c1-21-16-7-14-11(4-5-22-14)19-17(16)18(20)12(8-23-19)10-2-3-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3

InChI Key

HEOAJOAZVYRLMA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aloe vera	Plant	KNApSAcK
Arabidopsis thaliana	Plant	KNApSAcK
Bupleurum scorzonerifolium	Plant	KNApSAcK
Erycibe expansa	Plant	KNApSAcK
Erythroxylum ulei	Plant	KNApSAcK
Euonymus pendulus	Plant	KNApSAcK
Feijoa sellowiana	Plant	KNApSAcK
Sarcolobus globosus	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Chromone
Benzopyran
1-benzopyran
Benzodioxole
Benzofuran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Furan
Vinylogous ester
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050343 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.07	ALOGPS
logP	2.96	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	67.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86.81 m³·mol⁻¹	ChemAxon
Polarizability	33.79 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188707

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Garhwalin (NP0056921)

MOL for NP0056921 (Garhwalin)

3D MOL for NP0056921 (Garhwalin)

3D SDF for NP0056921 (Garhwalin)

3D-SDF for NP0056921 (Garhwalin)

PDB for NP0056921 (Garhwalin)

3D PDB for NP0056921 (Garhwalin)

SMILES for NP0056921 (Garhwalin)

INCHI for NP0056921 (Garhwalin)

Structure for NP0056921 (Garhwalin)

3D Structure for NP0056921 (Garhwalin)